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CHEMBRIDGE-ZINC04869906

 MMsINC code: MMs00807314
Type: Ionized
Formula: C18H29N2O3+
SMILES:   O(CCOCC[NH+]1CCN(CC1)C)c1ccccc1C(=O)CC
InChI:   InChI=1/C18H28N2O3/c1-3-17(21)16-6-4-5-7-18(16)23-15-14-22-13-12-20-10-8-19(2)9-11-20/h4-7H,3,8-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.441 g/mol  logS: -2.01217  SlogP: 0.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613738  Sterimol/B1: 2.08416  Sterimol/B2: 3.26827  Sterimol/B3: 4.36378
  Sterimol/B4: 8.70977  Sterimol/L: 16.5976 
 
 Surface and Volume Properties
  Accessible surface: 636.865  Positive charged surface: 523.918  Negative charged surface: 112.947  Volume: 339.625
  Hydrophobic surface: 566.533  Hydrophilic surface: 70.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00807313
CHEMBRIDGE-ZINC04869906